4-acetyl-1-methylpyrrole-2-carboxylic acid

C8H9NO3 — CID 2764240

IUPAC4-acetyl-1-methylpyrrole-2-carboxylic acid
SMILESCC(=O)c1cc(C(=O)O)n(C)c1
InChIInChI=1S/C8H9NO3/c1-5(10)6-3-7(8(11)12)9(2)4-6/h3-4H,1-2H3,(H,11,12)
InChIKeyFSBYELBMWQLEOB-UHFFFAOYSA-N
MW167.16 g/mol
LogP0.93
Rot. Bonds2

About 4-acetyl-1-methylpyrrole-2-carboxylic acid

4-acetyl-1-methylpyrrole-2-carboxylic acid (PubChem CID 2764240) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is 4-acetyl-1-methylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-acetyl-1-methylpyrrole-2-carboxylic acid
PubChem CID2764240
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Name4-acetyl-1-methylpyrrole-2-carboxylic acid
SMILESCC(=O)c1cc(C(=O)O)n(C)c1
InChIInChI=1S/C8H9NO3/c1-5(10)6-3-7(8(11)12)9(2)4-6/h3-4H,1-2H3,(H,11,12)
InChIKeyFSBYELBMWQLEOB-UHFFFAOYSA-N
XLogP0.93
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-1-methylpyrrole-2-carboxylic acid?
The IUPAC name of 4-acetyl-1-methylpyrrole-2-carboxylic acid (CID 2764240) is 4-acetyl-1-methylpyrrole-2-carboxylic acid.
What is the SMILES notation for 4-acetyl-1-methylpyrrole-2-carboxylic acid?
The canonical SMILES for 4-acetyl-1-methylpyrrole-2-carboxylic acid is CC(=O)c1cc(C(=O)O)n(C)c1.
What is the InChIKey of 4-acetyl-1-methylpyrrole-2-carboxylic acid?
The InChIKey is FSBYELBMWQLEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3/c1-5(10)6-3-7(8(11)12)9(2)4-6/h3-4H,1-2H3,(H,11,12).
What are the key properties of 4-acetyl-1-methylpyrrole-2-carboxylic acid?
4-acetyl-1-methylpyrrole-2-carboxylic acid has a molecular weight of 167.16 g/mol, XLogP of 0.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-1-methylpyrrole-2-carboxylic acid is sourced from PubChem (CID 2764240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).